methyl (12R)-12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
PubChem CID: 5319060
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 54.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | AUVZFRDLRJQTQF-SPSKASDDSA-N |
| Fcsp3 | 0.5714285714285714 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Compound Name | methyl (12R)-12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.179 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (12R)-12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.591760030769231 |
| Inchi | InChI=1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/t15?,17?,19?,20-,21?/m0/s1 |
| Smiles | CC[C@@]12CC(=C3C4(C1N(CC4)CC5C2O5)C6=CC=CC=C6N3)C(=O)OC |
| Xlogp | 2.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H24N2O3 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients